65076 -OEChem-05241818333D 78 81 0 1 0 0 0 0 0999 V2000 7.4457 1.2059 0.1526 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4849 0.4766 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 1.0041 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 2.6256 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3687 0.4753 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.2223 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2146 -0.3181 1.0376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2899 -0.6052 1.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8218 -0.4292 -0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4515 -0.7124 0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5581 -0.9304 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -0.7529 -0.5401 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9556 -0.4262 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.1723 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -0.5586 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.3320 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -1.5613 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8921 -2.7355 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.1137 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.1710 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.3732 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.2783 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.0369 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -0.1635 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 -0.9626 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 0.5695 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5206 -1.7359 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 0.4621 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 1.0275 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 2.4301 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 3.4381 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8696 2.4666 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 0.7267 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -1.6329 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 0.6420 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.2955 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 0.1112 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -1.5558 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.3067 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 0.4527 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.8547 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -2.2501 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -1.4225 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.3281 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 1.3570 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 0.0089 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -2.5586 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -3.0023 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -3.0737 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -3.3442 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.8631 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.7332 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 0.8342 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -2.7770 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -2.5183 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -2.7475 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 0.5694 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -1.0345 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -1.1876 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 0.3186 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 -1.6246 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -0.9724 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 1.6284 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -2.5241 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 -2.0666 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -0.8055 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 1.1252 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 0.4541 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 1.0563 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4016 0.3444 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9064 2.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1933 4.4572 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 3.2830 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 3.3874 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8588 2.3412 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 3.4315 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5093 1.6848 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 0.0894 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 26 1 0 0 0 0 3 78 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 M END > DB01990 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHYOQNUELFTYRT-DPAQBDIFSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C > InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > BHYOQNUELFTYRT-DPAQBDIFSA-N > C27H46O4S > 466.717 > 466.31168065 > 3 > 78 > 56.551687377795716 > 1 > 1 > 0 > 0 > [(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid > 3.27 > 7.1678747986666655 > -6.80 > 1 > 4 > -1 > -1.3632758118093493 > 63.60000000000001 > 130.60829999999999 > 7 > 0 > 7.48e-05 g/l > cholesterol sulfate > 0 $$$$